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What states of the d-orbitals correspond to the numbers (d1`5) in output files?
Date: 2012/04/26 21:36
Name: Yasutaka Nishida   <yasutaka.nishida@toshiba.co.jp>

Dear Dr. Ozaki,

I am trying to calculate the magnetic properties of transition metal compounds by using OpenMX. In order to analyze the electronic states of them in detail, I have calculated the partial DOS for each atom and obtained each Dos of projected d-orbitals, ****.PDOS.Tetrahedron.atom4.d1 ` d5 without any trouble.

EMy question

What states of the d-orbitals correspond to the numbers (d1`5) in output files?
I guess d1=dz^2, d2=d_x^2-y^2, d3`5=dxy, dyz, dxz.

It would be nice if you could answer my question.

Sincerely,

Yasutaka Nishida


ƒƒ“ƒe
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Re: What states of the d-orbitals correspond to the numbers (d1`5) in output files? ( No.1 )
Date: 2012/06/04 16:50
Name: T.Ohwaki

Dear Dr. Nishida,

I'm Ohwaki. Thank you for your question.
Could you let me give an answer
on behalf of Prof. Ozaki, please?

d orbitals, d1-d5, correspond to

d3z^2-r^2, dx^2-y^2, dxy, dxz, and dyz,

respectively. You can find this order of d orbitals
in *.out file, "Decomposed Mulliken populations".

Thank you.
ƒƒ“ƒe
Re: What states of the d-orbitals correspond to the numbers (d1`5) in output files? ( No.2 )
Date: 2012/06/06 13:07
Name: Yasutaka Nishida  <yasutaka.nishida@toshiba.co.jp>

Dear Dr. Ohwaki

Thank you very much for your kind reply.
I could understand enough something about this subject.

Thank you.

Yasutaka Nishida
ƒƒ“ƒe

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